Staff information

Biography

Dr. Kevin Rosso is a Staff Scientist and the Associate Director for the Chemical and Material Science Division, Geochemistry Group. Dr. Rosso joined Pacific Northwest National Laboratory in 1998 and is recognized for his work to creatively address long-standing problems in mineral surface chemistry related to reactivity and electron exchange at the mineral-water interface. Dr. Rosso's current projects include the following: (1) characterizing the kinetics and mechanisms of elementary charge and ion transport processes in redox transformation of iron oxide minerals, (2) predicting molecular-scale electron transfer kinetics in microbially-mediated reduction of bioavailable iron in subsurface environments, (3) studying mechanisms of heterogeneous reduction of contaminant U(VI) and Tc(VII) by Fe(II)-bearing minerals, (4) simulation of coupled charge and ion transport in transition metal oxide electrodes for advanced materials applications, (5) probing mechanisms and kinetics of mineral transformation to metal carbonates for geological carbon sequestration, and (6) studying mechanisms of uptake and retention of uranium in sediments.

For example, Kevin Rosso and Paul Meakin recently produced an article in the Journal of Chemical Physics on simple kinetic Monte Carlo models for dissolution pitting induced by crystal defences.

Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The article appeared in The Journal of Chemical Physics.

Research Interests

• Elucidating the relationships between the atomic and electronic structure of natural materials with their reactivity and physical properties, particularly at surfaces, using various concepts and tools of surface science, chemistry, solid state physics, and crystal chemistry.

Education and Credentials

• Ph.D., Geochemistry, Virginia Polytechnic Institute and State University
• M.S., Geochemistry, Virginia Polytechnic Institute and State University
• B.S. Geological Sciences, California State Polytechnic University, Pomona

Awards and Recognitions

• Best Paper from a National Laboratory Award at the 2009 Department of Energy Basic Energy Sciences Geosciences Symposium
• Virginia Tech Outstanding Recent Graduate Alumnus from the College of Science for 2008-2009
• Mineralogical Society of America Award for 2004
• Fellow of the Mineralogical Society of America

PNNL Publications

2009

• Zarzycki PP, and KM Rosso. 2009. "Origin of two time-scale regimes in potentiometric titration of metal oxides. A replica kinetic Monte Carlo study." Langmuir 25(12):6841-6848. 
• Bickmore BR, KM Rosso, ID Brown, and SN Kerisit. 2009. "Bond-Valence Constraints on Liquid Water Structure." Journal of Physical Chemistry A 113(9):1847-1857. 
• Gibbs GV, AF Wallace, DF Cox, PM Dove, RT Downs, NL Ross, and KM Rosso. 2009. "Role of Directed van der Waals Bonded Interactions in the Determination of the Structures of Molecular Arsenate Solids." Journal of Physical Chemistry A 113(4):736-749. 
• Gibbs GV, AF Wallace, DF Cox, RT Downs, NL Ross, and KM Rosso. 2009. "Bonded Interactions in Silica Polymorphs, Silicates and Siloxane Molecules ." American Mineralogist 94(8-9):1085-1102. 
• Kerisit SN, KM Rosso, BD Cannon, F Gao, and YL Xie. 2009. "Computer Simulation of the Light Yield Nonlinearity of Inorganic Scintillators." Journal of Applied Physics 105(11):Art. No. 114915. 
• Murugesan V, SN Kerisit, CM Wang, Z Nie, KM Rosso, Z Yang, GL Graff, J Liu, and JZ Hu. 2009. "Effect of Chemical Lithium Intercalation into Rutile TiO2 Nanorods." Journal of Physical Chemistry C 113(32):14567-14574.  doi:10.1021/jp904148z
• Shi L, D Richardson, Z Wang, SN Kerisit, KM Rosso, JM Zachara, and JK Fredrickson. 2009. "The Roles of Outer Membrane Cytochromes of Shewanella and Geobacter in Extracellular Electron Transfer." Environmental Microbiology Reports 1(4):220-227.  doi:10.1111/j.1758-2229.2009.00035.x
• Wigginton NS, KM Rosso, AG Stack, and MF Hochella. 2009. "Long-Range Electron Transfer Across Cytochrome-Hematite (a-Fe2O3) Interfaces." Journal of Physical Chemistry C 113(6):2096-2103. 

2008

• Yanina S, and KM Rosso. 2008. "Linked Reactivity at Mineral-Water Interfaces Through Bulk Crystal Conduction." Science 320(5873):218-222.  doi:10.1126/science.1154833
• Badireddy AR, BR Korpol, S Chellam, PL Gassman, MH Engelhard, AS Lea, and KM Rosso. 2008. "Spectroscopic Characterization of Extracellular Polymeric Substances from Escherichia coli and Serratia marcescens: Suppression using Sub-Inhibitory Concentrations of Bismuth Thiols." Biomacromolecules 9(11):3079-3089.  doi:10.1021/bm800600p
• Badireddy AR, S Chellam, S Yanina, PL Gassman, and KM Rosso. 2008. "Bismuth Dimercaptopropanol (BisBAL) Inhibits the Expression of Extracellular Polysaccharides and Proteins by Brevundimonas diminuta: Implications for Membrane Microfiltration." Biotechnology and Bioengineering 99(3):634-643.  doi:10.1002/bit.21615
• Gibbs GV, RT Downs, DF Cox, KM Rosso, NL Ross, A Kirfel, T Lippmann, W Morgenroth, and TD Crawford. 2008. "Experimental bond critical point and local energy density properties determined for Mn-O, Fe-O and Co-O bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4 and Co2SiO4 olivine and selected organic metal complexes: Comparison with properties calculated for non-transition and transition metal M-O bonded interactions for silicates and oxides." Journal of Physical Chemistry A 112(37):8811-8823.  doi:10.1021/jp804280j
• Gibbs GV, RT Downs, DF Cox, NL Ross, CT Prewitt, KM Rosso, T Lippmann, and A Kirfel. 2008. "Bonded Interactions and the Crystal Chemistry of Minerals: A Review." Zeitschrift fur Kristallographie 223(1-2):1-40.  doi:10.1524/zkri.2008.0002
• Gibbs GV, RT Downs, DF Cox, NL Ross, MB Boisen, Jr., and KM Rosso. 2008. "Shared and closed-shell O-O interactions in silicates." Journal of Physical Chemistry A 112(16):3693-3699. 
• Gorby YA, JS McLean, AA Korenevsky, KM Rosso, MY El-Naggar, and TJ Beveridge. 2008. "Redox-Reactive Membrane Vesicles produced by Shewanella." Geobiology 6(3):232-241.  doi:10.1111/j.1472-4669.2008.00158.x
• Kerisit SN, KM Rosso, and BD Cannon. 2008. "Kinetic Monte Carlo Model of Scintillation Mechanisms in CsI and CsI(Tl)." IEEE Transactions on Nuclear Science 55(3 Pt. 2):1251-1258.  doi:10.1109/TNS.2008.922830
• Kerisit SN, NA Deskins, KM Rosso, and M Dupuis. 2008. "A Shell Model for Atomistic Simulation of Charge Transfer in Titania." Journal of Physical Chemistry C 112(20):7678-7688.  doi:10.1021/jp8007865
• Meakin P, and KM Rosso. 2008. "Simple Kinetic Monte Carlo Models for Dissolution Pitting Induced by Crystal Defects." Journal of Chemical Physics 129(20):204106.  doi:10.1063/1.3021478
• Rai D, DA Moore, KM Rosso, AR Felmy, and H Bolton, Jr. 2008. "Environmental Mobility of Pu(IV) in the presence of ethylenediaminetetraacetic acid: Myth or Reality." Journal of Solution Chemistry 37(7):957-986.  doi:10.1007/s10953-008-9282-2
• Rai D, M Yui, DA Moore, GJ Lumetta, KM Rosso, Y Xia, AR Felmy, and FN Skomurski. 2008. "Thermodynamic Model for ThO2(am) Solubility in Alkaline Silica Solutions ." Journal of Solution Chemistry 37(12):1725-1746.  doi:10.1007/s10953-008-9344-5
• Wang Z, C Liu, X Wang, MJ Marshall, JM Zachara, KM Rosso, M Dupuis, JK Fredrickson, SM Heald, and L Shi. 2008. "Kinetics of Reduction of Fe(III) Complexes by Outer Membrane Cytochromes MtrC and OmcA of Shewanella oneidensis MR-1." Applied and Environmental Microbiology 74(21):6746-6755.  doi:10.1128/AEM.01454-08
• Wang Z, KB Wagnon, CC Ainsworth, C Liu, KM Rosso, and JK Fredrickson. 2008. "A Spectroscopic Study of the effect of Ligand Complexation on the Reduction of Uranium(VI) by Anthraquinone-2,6-disulfonate (AH2DS)." Radiochimica Acta 96(9-11):599-605.  doi:10.1524/ract.2008.1542

2007

• Deskins NA, SN Kerisit, KM Rosso, and M Dupuis. 2007. "Molecular Dynamics Characterization of Rutile-Anatase Interfaces." Journal of Physical Chemistry C 111(26):9290-9298.  doi:10.1021/jp0713211
• Burt JB, NL Ross, GV Gibbs, GR Rossman, and KM Rosso. 2007. "Potential protonation sites in the Al2SiO5 polymorphs based on polarized FTIR spectroscopy and properties of the electron density distribution ." Physics and Chemistry of Minerals 34(5):295-306. 
• Droubay T, KM Rosso, SM Heald, DE Mccready, CM Wang, and SA Chambers. 2007. "Structure, Magnetism and Conductivity in Epitaxial Ti-doped ?-Fe2O3 Hematite: Experiment and density functional theory calculations." Physical Review. B, Condensed Matter and Materials Physics 75(10):, doi:10.1103/PhysRevB.75.104412
• Gibbs GV, DF Cox, KM Rosso, NL Ross, RT Downs, and MA Spackman. 2007. "Theoretical Electron Density Distributions for Fe- and Cu-Sulfide Earth Materials: A Connection between Bond Length, Bond Critical Point Properties, Local Energy Densities, and Bonded Interactions." Journal of Physical Chemistry B 111(8):1923-1931.  doi:10.1021/jp065086i
• Kerisit SN, KM Rosso, M Dupuis, and M Valiev. 2007. "Molecular Computational Investigation of Electron Transfer Kinetics across Cytochrome-Iron Oxide Interfaces." Journal of Physical Chemistry C 111(30):11363-11375. 
• Kerisit SN, and KM Rosso. 2007. "Kinetic Monte Carlo Model of Charge Transport in Hematite (a-Fe2O3)." Journal of Chemical Physics 127(12):Art. No. 124706.  doi:10.1063/1.2768522
• Rai D, DA Moore, NJ Hess, KM Rosso, L Rao, and SM Heald. 2007. "Chromium(III) Hydroxide Solubility in the Aqueous K+-H+-OH--CO2- HCO3-- CO32--H2O System: A Thermodynamic Model." Journal of Solution Chemistry 36(10):1261-1285.  doi:10.1007/s10953-007-9179-5
• Wander MC, KM Rosso, and MA Schoonen. 2007. "Structure and Charge Hopping Dynamics in Green Rust ." Journal of Physical Chemistry C 111(30):11414-11423.  doi:10.1021/jp072762n
• Wigginton NS, KM Rosso, and MF Hochella. 2007. "Mechanisms of Electron Transfer in Two Decaheme Cytochromes from a Metal-Reducing Bacterium." Journal of Physical Chemistry B 111(44):12857-12864.  doi:10.1021/jp0718698
• Wigginton NS, KM Rosso, BH Lower, L Shi, and MF Hochella. 2007. "Electron tunneling properties of outer-membrane decaheme cytochromes from Shewanella oneidensis." Geochimica et Cosmochimica Acta 71(3):543-555. 

2006

• Rosso KM, and DJ Vaughan. 2006. "Reactivity of Sulfide Mineral Surfaces." Chapter 10 in Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, vol. 61, ed. Jodi J. Rosso, pp. 557-607.  The Mineralogical Society of America, Chantilly, VA. 
• Rosso KM, and DJ Vaughan. 2006. "Sulfide Mineral Surfaces." Chapter 9 in Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, vol. 61, ed. Jodi J. Rosso, pp. 505-556.  The Mineralogical Society of America, Chantilly, VA. 
• Rosso KM, and M Dupuis. 2006. "Electron Transfer in Environmental Systems: A Frontier for Theoretical Chemistry ." Theoretical Chemistry Accounts 116(1-3):124-136.  doi:10.1007/s00214-005-0016-x
• Yanina S, KM Rosso, and P Meakin. 2006. "Defect Distribution and Dissolution Morphologies on Low-Index Surfaces of alpha-Quartz ." Geochimica et Cosmochimica Acta 70(5):1113-1127.  doi:10.1016/j.gca.2005.11.019
• Bickmore BR, KM Rosso, and SC Mitchell. 2006. "Is there hope for multi-site complexation modeling?" Chapter 9 in Surface Complexation Modeling, pp. 269-283.  Elsevier, Amsterdam, Netherlands. 
• Bickmore BR, KM Rosso, CJ Tadanier, EJ Bylaska, and D Doud. 2006. "Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects ." Geochimica et Cosmochimica Acta 70(16):4057-4071.  doi:10.1016/j.gca.2006.06.006
• Chambers SA, T Droubay, CM Wang, KM Rosso, SM Heald, SA Schwartz, KR Kittilstved, and DR Gamelin. 2006. "Ferromagnetism in Oxide Semiconductors ." Materials Today 9(11):28-35. 
• Felmy AR, DR Baer, JK Fredrickson, RE Gephart, and KM Rosso. 2006. The Development of New User Research Capabilities in Environmental Molecular Science: Workshop Report . PNNL-16054, Pacific Northwest National Laboratory, Richland, WA. 
• Felmy AR, EJ Bylaska, DA Dixon, M Dupuis, JW Halley, R Kawai, KM Rosso, JR Rustad, PE Smith, TP Straatsma, GA Voth, JH Weare, and DA Yuen. 2006. Computational Studies in Molecular Geochemistry and Biogeochemistry. PNNL-15462, Pacific Northwest National Laboratory, Richland, WA. 
• Gibbs GV, D Cox, TD Crawford, KM Rosso, N Ross, and RT Downs. 2006. "Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities." Journal of Chemical Physics 124(8):Art. No. 084704.  doi:10.1063/1.2161425
• Gibbs GV, D Jayatilaka, MA Spackman, DF Cox, and KM Rosso. 2006. "Si-O Bonded Interactions in Silicate Crystals and Molecules: A Comparison." Journal of Physical Chemistry A 110(46):12678 (6 pages). 
• Gibbs GV, MA Spackman, D Jayatilaka, KM Rosso, and DF Cox. 2006. "Bond Length and Local Energy Density Property Connections for Non-transition- Metal-Oxide-Bonded Interactions." Journal of Physical Chemistry A 110(44):12259-12266.  doi:10.1021/jp062992m
• Gorby YA, S Yanina, JS Mclean, KM Rosso, DM Moyles, A Dohnalkova, TJ Beveridge, IS Chang, BH Kim, KS Kim, DE Culley, SB Reed, MF Romine, D Saffarini, EA Hill, L Shi, DA Elias, DW Kennedy, GE Pinchuk, K Watanabe, S Ishii, B Logan, KH Nealson, and JK Fredrickson. 2006. "Electrically Conductive Bacterial Nanowires Produced by Shewanella Oneidensis Strain MR-1 and Other Microorganisms ." Proceedings of the National Academy of Sciences of the United States of America 103(30):11358-11363. 
• Kerisit SN, and KM Rosso. 2006. "Computer Simulation of Electron Transfer at Hematite Surfaces." Geochimica et Cosmochimica Acta 70(8):1888-1903.  doi:10.1016/j.gca.2005.12.021
• Sahai N, and KM Rosso. 2006. "Computational molecular basis for improved silica surface complexation models." Chapter 13 in Surface Complexation Modeling, 11, ed. J Lutzenkirchen, pp. 359-396.  Elsevier, Amsterdam, Netherlands. 
• Smith DM, KM Rosso, M Dupuis, M Valiev, and TP Straatsma. 2006. "Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation." Journal of Physical Chemistry B 110(31):15582-15588.  doi:10.1021/jp057068r
• Vaughan DJ, and KM Rosso. 2006. "Chemical Bonding in Sulfide Minerals." Chapter 5 in Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, vol. 61, ed. Jodi J. Rosso, pp. 231-264.  The Mineralogical Society of America, Chantilly, VA. 
• Wander MC, SN Kerisit, KM Rosso, and MA Schoonen. 2006. "Kinetics of Triscarbonato Uranyl Reduction by Aqueous Ferrous Iron: A Theoretical Study." Journal of Physical Chemistry A 110(31):9691-9701.  doi:10.1021/jp062325t S1089-5639(06)02325-5

2005

• Gibbs GV, DF Cox, KM Rosso, A Kirfel, T Lippmann, P Blaha, and K Schwarz. 2005. "Experimental and Theoretical Bond Critical Point Properties for Model Electron Density Distributions for Earth Materials ." Physics and Chemistry of Minerals 32(2):114-125. 
• Gibbs GV, DF Cox, N Ross, TD Crawford, J Burt, and KM Rosso. 2005. "A Mapping of the Electron Localization Function for Earth Materials ." Physics and Chemistry of Minerals 32(3):208-221.  doi:10.1007/s00269-005-0463-x
• Gibbs GV, RT Downs, CT Prewitt, KM Rosso, N Ross, and DF Cox. 2005. "Electron Density Distributions Calculated For The Ni-Sulfides Millerite, Vaesite and Heazlewoodite and Nickel Metal: A case for The Importance Of NiNi Bond Paths For Electron Transport." Journal of Physical Chemistry B 109(46):21788-21795. 
• Iordanova NI, M Dupuis, and KM Rosso. 2005. "Charge Transport in Metal Oxides: A Theoretical Study of Hematite a-Fe2O3 ." Journal of Chemical Physics 122(14):144305. 
• Iordanova NI, M Dupuis, and KM Rosso. 2005. "Theoretical Characterization of Charge Transport in Chromia (a-Cr2O3)." Journal of Chemical Physics 123(7):074710 (1-11). 
• Kerisit SN, and KM Rosso. 2005. "Charge Transfer in FeO: A combined Molecular-Dynamics and Ab Initio Study." Journal of Chemical Physics 123:224712-224722.  doi:10.1063/1.2137319
• Neal AL, TL Bank, MF Hochella Jr., and KM Rosso. 2005. "Cell Adhesion of Shewanella Oneidensis to Iron Oxide Minerals: Effect of Different Single Crystal Faces." Geochemical Transactions 6(4):77-84. 
• Rosso KM, and ES Ilton. 2005. "Effects of Compositional Defects on Small Polaron Hopping in Micas." Journal of Chemical Physics 122(24):244709 (9 pages). 

2004

• Rosso KM, and M Dupuis. 2004. "Reorganization Energy Associated with Small Polaron Mobility in Iron Oxide." Journal of Chemical Physics 120(15):7050-7054. 
• Rosso KM, DMA Smith, and M Dupuis. 2004. "Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions." Journal of Physical Chemistry A 108(24):5242-5248. 
• Rosso KM, DMAM Smith, Z Wang, CC Ainsworth, and JK Fredrickson. 2004. "Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate." Journal of Physical Chemistry A 108(16):3292-3303. 
• Bickmore BR, CJ Tadanier, KM Rosso, WD Monn, and DL Eggett. 2004. "Bond-Valence Methods for pK(a) Prediction: Critical Re-Analysis and a New Approach." Geochimica et Cosmochimica Acta 68(9):2025-2042. 
• Eggleston CM, AG Stack, KM Rosso, and A Bice. 2004. "Adatom Fe(III) on the hematite surface: Observation of a key reactive surface species." Geochemical Transactions 5(2):33-40. 
• Gibbs GV, DF Cox, and KM Rosso. 2004. "A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates ." Journal of Physical Chemistry A 108:7643-7645. 
• Mitchell SC, BR Bickmore, CJ Tadanier, and KM Rosso. 2004. "An Improved MUSIC Model for Gibbsite Surfaces." Geochimica et Cosmochimica Acta 68(11):A123, (Supplement S). 
• Rustad JR, KM Rosso, and AR Felmy. 2004. "Molecular Dynamics Investigation of Ferrous-Ferric Electron Transfer in a Hydrolyzing Aqueous Solution: Calculation of the pH Dependence of the Diabatic Transfer Barrier and the Potential of Mean Force." Journal of Chemical Physics 120(16):7607-7615. 
• Stack AG, KM Rosso, DMAM Smith, and CM Eggleston. 2004. "Reaction of Hydroquinone with Hematite II: Calculated Electron Transfer Rates and Comparison to the Reductive Dissolution Rate." Journal of Colloid and Interface Science 274(2):442-450. 

2003

• Rosso KM, and U Becker. 2003. "Proximity Effects on Semiconducting Mineral Surfaces II: Distance Dependence of Indirect Interactions." Geochimica et Cosmochimica Acta 67(5):941-953. 
• Rosso KM, DMA Smith, and M Dupuis. 2003. "An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3) Basal Planes." Journal of Chemical Physics 118(14):6455-6466. 
• Rosso KM, JM Zachara, JK Fredrickson, YA Gorby, and SC Smith. 2003. "Nonlocal Bacterial Electron Transfer to Hematite Surfaces." Geochimica et Cosmochimica Acta 67(5):1081-1087. 
• Becker U, KM Rosso, R Weaver, M Warren, and MF Hochella Jr.. 2003. "Metal Island Growth and Dynamics on Molybdenite Surfaces." Geochimica et Cosmochimica Acta 67(5):923-934. 
• Becker U, and KM Rosso. 2003. "Advances in Oxide and Sulfide Mineral Surface Chemistry." Geochimica et Cosmochimica Acta 67(5):797. 
• Bickmore BR, KM Rosso, KL Nagy, R Cygan, and CJ Tadanier. 2003. "Ab Initio Determination of Edge Surface Structures for Dioctahedral 2 : 1 Phyllosilicates: Implications for Acid-Base Reactivity ." Clays and Clay Minerals 51(4):359-371. 
• Eggleston CM, AG Stack, KM Rosso, S Higgins, A Bice, S Boese, RD Pribyl, and JJ Nichols. 2003. "The Structure of Hematite (001) Surfaces in Aqueous Media: Scanning Tunneling Microscopy and Resonant Tunneling Calculations of Co-Existing O and Fe Terminations." Geochimica et Cosmochimica Acta 67(5):985-1000. 
• Elsetinow AR, DR Strongin, MJ Borda, MA Schoonen, and KM Rosso. 2003. "Characterization of the Structure and the Surface Reactivity of a Marcasite Thin Film." Geochimica et Cosmochimica Acta 67(5):807-812. 
• Gibbs GV, KM Rosso, DF Cox, and MB Boisen, Jr.. 2003. "A physical basis for Pauling's definition of bond strength ." Physics and Chemistry of Minerals 30(5):317-320. 
• Neal AL, KM Rosso, G Geesey, YA Gorby, and B Little. 2003. "Surface Structure Effects on Direct Reduction of Iron Oxides by Shewanella Oneidensis." Geochimica et Cosmochimica Acta 67(23):4489-4503. 
• Ross N, GV Gibbs, and KM Rosso. 2003. "Potential Docking Sites and Positions of Hydrogen in High-Pressure Silicates." American Mineralogist 88:1452-1459. 
• Rosso KM, and ES Ilton. 2003. "Charge transport in micas: The kinetics of FeII/III electron transfer in the octahedral sheet." Journal of Chemical Physics 119(17):9207-9218. 
• Rustad JR, AR Felmy, KM Rosso, and EJ Bylaska. 2003. "Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH- coordination polyhedra." American Mineralogist 88(2-3):436-449. 

2002

• Rosso KM, and JJ Morgan. 2002. "Outer-Sphere Electron Transfer Kinetics of Metal Ion Oxidation by Molecular Oxygen." Geochimica et Cosmochimica Acta 66(24):4223-4233. 
• Rosso KM, JR Rustad, and GV Gibbs. 2002. "Trivalent Ion Hydrolysis Reactions II: Analysis of Electron Density Distributions in Metal-Oxygen Bonds." Journal of Physical Chemistry A 106(35):8133-8138. 
• Downs RT, GV Gibbs, MB Boisen, Jr., and KM Rosso. 2002. "A Comparison of Procrystal and Ab Initio Model Representations of the Electron-density Distributions of Minerals." Physics and Chemistry of Minerals 29(5):369-385. 
• Lower SK, MF Hochella, J Banfield, and KM Rosso. 2002. "Nanogeoscience: From the Movement of Electrons to Lithosphere Plates." Eos 83(6):1. 

2001

• Rosso KM, and JR Rustad. 2001. "The Structures and Energies of AlOOH and FeOOH Polymorphs from Plane Wave Pseudopotential Calculations." American Mineralogist 86:312-317. 
• Rosso KM, JR Rustad, and EJ Bylaska. 2001. "The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment." Clays and Clay Minerals 49(6):500-513. 
• Rosso KM. 2001. "The Structure and Reactivity of Semiconducting Mineral Surfaces: Convergence of Molecular Modeling and Experiment." Chapter 7 in Molecular Modeling Theory and Applications in the Geosciences, Reviews in Mineralogy & Geochemistry , vol. 42, ed. Randy T. Cygan and James D. Kubicki, pp. 199-271.  Mineralogical Society of America, Washington, DC. 
• Becker U, KM Rosso, and MF Hochella. 2001. "The Proximity Effect on Semiconducting Mineral Surfaces: A new aspect of Mineral Surface Reactivity and Surface Complexation Theory?" Geochimica et Cosmochimica Acta 65(16):2641-2649. 
• Becker U, and KM Rosso. 2001. "Step Edges on Galena (100): Probing the Basis for Defect Driven Surface Reactivity at the Atomic Scale." American Mineralogist 86:862-870. 
• Gibbs GV, MB Boisen, Jr, LL Beverly, and KM Rosso. 2001. "A computational quantum chemical study of the bonded interactions in earth materials and structurally and chemically related molecules." Chapter 10 in Molecular Modeling Theory: Applications in Geosciences. Reviews in Mineralogy and Geochemistry, vol. 42, ed. Randall T. Cygan and James D. Kubicki, pp. 345-382.  Mineralogical Society of America, Washington DC. 
• Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2001. Annual Report 2000 Environmental Dynamics and Simulation. PNNL-13456, Pacific Northwest National Laboratory, Richland, WA. 

2000

• Rosso KM, and JR Rustad. 2000. "Ab Initio Calculation of Homogeneous Outer Sphere Electron Transfer Rates: Application to M(OH2)(6)(3+/2+) Redox Couples." Journal of Physical Chemistry A 104(29):6718-6725. 
• Rosso KM, U Becker, and MF Hochella Jr.. 2000. "Surface Defects and Self-Diffusion on Pyrite {100}: an Ultra-High Vacuum Scanning Tunneling Microscopy and Theoretical Modeling Study." American Mineralogist 85:1428-1436. 
• Gibbs GV, KM Rosso, DM Teter, MB Boisen, Jr., and MST Bukowinski. 2000. "Model Structures and Electron Density Distributions of the Silica Polymorph Coesite at Pressure: An assesment of OO bonded interactions." Journal of Physical Chemistry B 104(45):10534-10542. 
• Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2000. Annual Report 1999 Environmental Dynamics & Simulation . PNNL-13206, Pacific Northwest National Laboratory, Richland, WA. 

1999

• Rosso KM, and MF Hochella. 1999. "A UHV STM/STS and ab initio investigation of covellite {001} surfaces." Surface Science 423(2-3):364-374. 
• Rosso KM, GV Gibbs, and MB Boisen, Jr. 1999. "SiO bonded interactions in coesite: A comparison of crystalline, molecular and experimental electron density distributions." Physics and Chemistry of Minerals 26(3):264-272. 
• Rosso KM, U Becker, and MF Hochella. 1999. "Atomically resolved electronic structure of pyrite {100} surfaces: An experimental and theoretical investigation with implication for reactivity." American Mineralogist 84(10):1535-1548. 
• Rosso KM, U Becker, and MF Hochella. 1999. "The interaction of pyrite {100} surfaces with O2 and H2O: Fundamental oxidation mechanisms." American Mineralogist 84(10):1549-1561. 
• Gibbs GV, KM Rosso, DM Teter, MB Boisen, Jr., and MST Bukowinski. 1999. "Model Structure and Properties of the Electron Density Distribution for Low Quartz at Pressure: A Study of the SiO Bond." Journal of Molecular Structure - Theochem 486:13-25. 
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